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estradiol benzoate(CAS No. 50-50-0)

estradiol benzoate C25H28O3 (cas 50-50-0) Molecular Structure

50-50-0 Structure

Identification and Related Records

【Name】
estradiol benzoate
【Iupac name】
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,
17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
【CAS Registry number】
50-50-0
【Synonyms】
beta-Estradiol-3-benzoate
Oestradiol Benzoate
17beta-Estradiol benzoate
1,3,5(10)-Estratriene-3,17b-diol 3-benzoate
3,17b-Dihydroxy-1,3,5(10)-estratriene 3-benzoate
(17beta)-Estra-1,3,5(10)-triene-3,17-diol 3-benzoate
1,3,5(10)-Estratriene-3,17-diol-3-benzoate
1,3,5(10)-Oestratriene-3,17-beta-diol 3-benzoate
1,3,5(10)-oestratriene-3,17-beta-diol3-benzoate
17beta-Estradiol monobenzoate
17-beta-estradiolmonobenzoate
17-beta-Oestradiol 3-benzoate
17-beta-oestradiol3-benzoate
17-Hydroxyestra-1(10),2,4-trien-3-yl benzoate
17β-estradiol3-benzoate
3-(benzoyloxy)estra-1,3,5(10)-trien-17β-ol
Benovocylin
Benzestrofol
Benzhormovarine
Benzoate d'oestradiol
benzoated’oestradiol
【EINECS(EC#)】
200-043-7
【Molecular Formula】
C25H28O3 (Products with the same molecular formula)
【Molecular Weight】
376.49
【Inchi】
InChI=1/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23-,25+/m1/s1
【InChIKey】
UYIFTLBWAOGQBI-UHFFFAOYSA-N
【Canonical SMILES】
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5
【Isomers smiles】
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5
【MOL File】
50-50-0.mol

Chemical and Physical Properties

【Density】
1.185g/cm3
【Melting Point】
191-198℃
【Boiling Point】
531.2°Cat760mmHg
【Refractive Index】
1.604
【Flash Point】
212°C
【Computed Properties】
Molecular Weight:376.48802 [g/mol]
Molecular Formula:C25H28O3
XLogP3:4.5
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:3
Exact Mass:376.203845
MonoIsotopic Mass:376.203845
Topological Polar Surface Area:46.5
Heavy Atom Count:28
Formal Charge:0
Complexity:582
Isotope Atom Count:0
Defined Atom Stereocenter Count:5
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Ring Count:5
Effective Rotor Count:4.4
Conformer Sampling RMSD:0.8
CID Conformer Count:22

Safety and Handling

【Hazard Codes】
T:Toxic
【Risk Statements】
R60;R61;R40
【Safety Statements 】
S53;S22;S36/37/39;S45
【Specification】

The Estradiol 3-benzoate?with cas registry number of 50-50-0 is also known as Estradiol benzoate; 17beta-Estradiol benzoate; 1,3,5(10)-Estratriene-3,17b-diol 3-benzoate; 3,17b-Dihydroxy-1,3,5(10)-estratriene 3-benzoate. It has a superlist name which is called Oestradiol 3-benzoate. This chemical belongs to several categories: Hormone; Biochemistry; Hydroxysteroids; Steroids. It has an EINECS?registry number which is 200-043-7.

The physical properties about this chemical are:?(1)ACD/LogP: 6.24; (2)# of Rule of 5 Violations: 1 ; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Index of Refraction: 1.604; (7)Molar Refractivity: 109.26 cm3; (8)Molar Volume: 317.6 cm3; (9)Surface Tension: 48.4 dyne/cm; (10)Density: 1.185 g/cm3; (11)Flash Point: 212 °C; (12)Enthalpy of Vaporization: 84.91 kJ/mol; (13)Boiling Point: 531.2 °C at 760 mmHg; (14)Vapour Pressure: 4.08E-12 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
Confirmed carcinogen with experimental carcinogenic, tumorigenic, and teratogenic data. Human reproductive effects by intramuscular route: menstrual cycle changes and disorders. Experimental reproductive effects. Mutation data reported. A steroid. When heated to decomposition it emits acrid smoke and irritating fumes.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23-,25+/m1/s1;
(2)Smiles: C1[C@@H]2[C@@H](c3c(cc(OC(c4ccccc4)=O)cc3)C1)CC[C@@]1([C@H]2CC[C@H]1O)C

【Report】

The Estradiol 3-benzoate?with cas registry number of 50-50-0 is also known as Estradiol benzoate; 17beta-Estradiol benzoate; 1,3,5(10)-Estratriene-3,17b-diol 3-benzoate; 3,17b-Dihydroxy-1,3,5(10)-estratriene 3-benzoate. It has a superlist name which is called Oestradiol 3-benzoate. This chemical belongs to several categories: Hormone; Biochemistry; Hydroxysteroids; Steroids. It has an EINECS?registry number which is 200-043-7.

The physical properties about this chemical are:?(1)ACD/LogP: 6.24; (2)# of Rule of 5 Violations: 1 ; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Index of Refraction: 1.604; (7)Molar Refractivity: 109.26 cm3; (8)Molar Volume: 317.6 cm3; (9)Surface Tension: 48.4 dyne/cm; (10)Density: 1.185 g/cm3; (11)Flash Point: 212 °C; (12)Enthalpy of Vaporization: 84.91 kJ/mol; (13)Boiling Point: 531.2 °C at 760 mmHg; (14)Vapour Pressure: 4.08E-12 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
Confirmed carcinogen with experimental carcinogenic, tumorigenic, and teratogenic data. Human reproductive effects by intramuscular route: menstrual cycle changes and disorders. Experimental reproductive effects. Mutation data reported. A steroid. When heated to decomposition it emits acrid smoke and irritating fumes.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23-,25+/m1/s1;
(2)Smiles: C1[C@@H]2[C@@H](c3c(cc(OC(c4ccccc4)=O)cc3)C1)CC[C@@]1([C@H]2CC[C@H]1O)C

Biomedical Effects and Toxicity

【Pharmacological Action】
- Chemical substances that prevent or reduce the probability of CONCEPTION.

Supplier Location

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